Computes change in the non-bonded energy, assuming pairwise additive energy terms. More...

#include <energy.h>

Inheritance diagram for Faunus::Energy::Nonbonded< TPairEnergy, TPairingPolicy >:

Collaboration diagram for Faunus::Energy::Nonbonded< TPairEnergy, TPairingPolicy >:

Public Member Functions
	Nonbonded (const json &j, Space &spc, BasePointerVector< EnergyTerm > &pot)

double	particleParticleEnergy (const Particle &particle1, const Particle &particle2) override

double	groupGroupEnergy (const Group &group1, const Group &group2) override

void	from_json (const json &j)

void	to_json (json &j) const override
	json output

double	energy (const Change &change) override
	energy due to change

void	force (std::vector< Point > &forces) override
	Calculates the force on all particles. More...

Public Member Functions inherited from Faunus::Energy::EnergyTerm
virtual void	sync (EnergyTerm *other_energy, const Change &change)
	Sync (copy from) another energy instance. More...

virtual void	init ()
	reset and initialize

virtual void	updateState (const Change &change)
	Update internal state to reflect change in e.g. Space. More...

virtual void	force (PointVector &forces)
	update forces on all particles

Protected Attributes
const Space &	spc
	space to operate on

TPairEnergy	pair_energy
	a functor to compute non-bonded energy between two particles, see PairEnergy

TPairingPolicy	pairing
	pairing policy to effectively sum up the pairwise additive non-bonded energy

std::shared_ptr< EnergyAccumulatorBase >	energy_accumulator
	energy accumulator used for storing and summing pair-wise energies

Additional Inherited Members
Public Types inherited from Faunus::Energy::EnergyTerm
enum	MonteCarloState { ACCEPTED, TRIAL, NONE }

Public Attributes inherited from Faunus::Energy::EnergyTerm
MonteCarloState	state = MonteCarloState::NONE

std::string	name
	Meaningful name.

std::string	citation_information
	Possible reference; may be left empty.

TimeRelativeOfTotal< std::chrono::microseconds >	timer
	Timer for measuring speed.

Detailed Description

Computes change in the non-bonded energy, assuming pairwise additive energy terms.

Template Parameters

TPairEnergy	a functor to compute non-bonded energy between two particles
TPairingPolicy	pairing policy to effectively sum up the pairwise additive non-bonded energy

Member Function Documentation

template<RequirePairEnergy TPairEnergy, typename TPairingPolicy >

void Faunus::Energy::Nonbonded< TPairEnergy, TPairingPolicy >::force ( std::vector< Point > & forces )

inlineoverride

Calculates the force on all particles.

Todo:: A stub. Change to reflect only active particle, see Space::activeParticles().

The documentation for this class was generated from the following file: